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	hartrees
Energy at 0K	-204.022175
Energy at 298.15K	-204.026658
HF Energy	-204.022175
Nuclear repulsion energy	106.014501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3076	9.73
2	A'	3043	2927	43.39
3	A'	2098	2019	347.62
4	A'	1542	1483	15.32
5	A'	1488	1431	12.17
6	A'	1282	1234	91.59
7	A'	1157	1113	14.40
8	A'	849	817	6.86
9	A'	608	585	16.50
10	A'	244	235	7.89
11	A"	3116	2998	34.02
12	A"	1546	1487	9.48
13	A"	1117	1074	0.00
14	A"	473	455	6.72
15	A"	115	111	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	-0.650	0.000
N2	0.000	-0.725	0.000
N3	0.646	0.349	0.000
N4	1.427	1.215	0.000
H5	-1.834	-1.682	0.000
H6	-1.867	-0.142	0.895
H7	-1.867	-0.142	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4925	2.3583	3.4626	1.0878	1.0953	1.0953
N2	1.4925		1.2533	2.4085	2.0686	2.1508	2.1508
N3	2.3583	1.2533		1.1663	3.2053	2.7122	2.7122
N4	3.4626	2.4085	1.1663		4.3620	3.6733	3.6733
H5	1.0878	2.0686	3.2053	4.3620		1.7810	1.7810
H6	1.0953	2.1508	2.7122	3.6733	1.7810		1.7894
H7	1.0953	2.1508	2.7122	3.6733	1.7810	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.115	N2	C1	H5	105.503
N2	C1	H6	111.508	N2	C1	H7	111.508
N2	N3	N4	168.973	H5	C1	H6	109.336
H5	C1	H7	109.336	H6	C1	H7	109.546

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: TPSSh/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.314
2	N	-0.240
3	N	0.107
4	N	-0.121
5	H	0.202
6	H	0.183
7	H	0.183

	x	y	z	Total
	-2.804	-0.344	0.000	2.825
CHELPG
AIM
ESP

	x	y	z
x	5.730	2.501	0.000
y	2.501	5.362	0.000
z	0.000	0.000	2.599

<r²>	77.684
(<r²>)^1/2	8.814

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)